triaziflam_CONF215_octanol

Title:	triaziflam_CONF215_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371324
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H24FN5O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
triaziflam_CONF215_octanol
F	4.201449	-2.840893	1.164648
O	-1.920731	1.472881	0.039543
N	-0.961818	-1.203686	-0.075299
N	0.930524	-2.214794	0.763271
N	2.280571	-3.463993	-0.701551
N	0.312947	-2.424313	-1.511762
N	1.652833	-3.654147	-2.891321
C	-1.317109	-0.533798	1.158923
C	-1.074368	0.963511	1.051734
C	2.943329	-3.288429	1.609963
C	-2.747941	-0.870760	1.554554
C	1.977818	-2.961177	0.479466
C	0.119829	-1.964133	-0.277723
C	-1.864446	2.783134	-0.277658
C	2.632652	-2.565131	2.901030
C	3.030247	-4.788334	1.812279
C	-2.718887	3.194279	-1.304374
C	-1.030922	3.702628	0.343478
C	-2.742394	4.516704	-1.711697
C	-1.047052	5.040930	-0.060979
C	-1.898598	5.435635	-1.080644
C	1.404959	-3.164303	-1.674621
C	-3.666845	4.968879	-2.803373
C	-0.146147	6.029426	0.619327
H	-0.641734	-0.896215	1.933381
H	-1.289052	1.437776	2.016314
H	-0.022578	1.152322	0.810344
H	-1.536353	-1.029820	-0.886930
H	-3.025497	-0.347065	2.470331
H	-2.850769	-1.940342	1.737849
H	-3.464941	-0.593810	0.780690
H	2.584110	-1.485204	2.766428
H	3.404668	-2.787000	3.639282
H	1.679716	-2.895162	3.311217
H	2.061564	-5.188136	2.113907
H	3.747136	-5.027757	2.599184
H	3.333402	-5.297539	0.898353
H	-0.360494	3.406175	1.140651
H	-1.910166	6.473395	-1.395544
H	-3.138794	5.558727	-3.553948
H	-4.136050	4.126262	-3.310166
H	-4.464589	5.600564	-2.407219
H	-0.216443	7.016200	0.162976
H	0.898169	5.715544	0.573556
H	2.497353	-4.170614	-3.066079
H	1.061131	-3.412997	-3.667462
H	-3.362029	2.462789	-1.780694
H	-0.399250	6.135229	1.676063

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C10	1.407643
O2	C14	1.349277
O2	C9	1.414326
N3	C8	1.448546
N3	H28	1.009487
N3	C13	1.337616
N4	C13	1.343029
N4	C12	1.316988
N5	C12	1.318819
N5	C22	1.342898
N6	C13	1.331132
N6	C22	1.329134
N7	H45	1.005233
N7	C22	1.334821
N7	H46	1.005316
C8	C11	1.522284
C8	H25	1.089616
C8	C9	1.520640
C9	H26	1.096098
C9	H27	1.095528
C10	C12	1.522278
C10	C16	1.515982
C10	C15	1.512129
C11	H29	1.090844
C11	H30	1.090035
C11	H31	1.090713
C14	C17	1.397589
C14	C18	1.387819
C15	H34	1.088697
C15	H33	1.090986
C15	H32	1.089365
C16	H36	1.091088
C16	H37	1.089244
C16	H35	1.090490
C17	C19	1.383934
C17	H47	1.084246
C18	H38	1.082979
C18	C20	1.398177
C19	C23	1.500276
C19	C21	1.398089
C20	C21	1.385871
C20	C24	1.500523
C21	H39	1.084547
C23	H40	1.090927
C23	H42	1.091952
C23	H41	1.089493
C24	H43	1.089459
C24	H44	1.091427
C24	H48	1.091763

Solvation input


CPCM Dielectric	-0.03108607Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1111.29731537	Eh
Nuclear Repulsion	2027.13682315	Eh
Electronic Energy	-3138.43413852	Eh
One Electron Energy	-5541.26673798	Eh
Two Electron Energy	2402.83259945	Eh
Potential Energy	-2217.74182147	Eh
Kinetic Energy	1106.44450610	Eh
Virial Ratio	2.00438595
Dispersion correction	-0.019973072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.90189	11.79845	-1.10344
y	15.70717	-15.51879	0.18838
z	7.08423	-7.01490	0.06933
μ [Debye]			2.85074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1111.29731537	Eh
Final Single Point Energy	-1111.31728845
CPCM Dielectric	-0.03108607	Eh
Nuclear Repulsion	2027.13682315	Eh
Dispersion correction	-0.019973072	Eh

Report data

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